Summary
The semiempirical method, previously used by Pariser and Parr (1), for evaluating (pp|pp) repulsion integrals has been generalized and extended to the whole set of the first and second row atoms, in their valence states purelyp and hybridizedsp. This generalization allowed us to obtain an energy measure of the bonding power of an atom in a given valence state, which appears adequate to solve some difficulties, pointed out by Pritchard and Skinner (3), and originated from the comparison of the promotion energies with the behaviour of theO, N, S and P atoms in their isovalent hybrid states.
Riassunto
II metodo semiempirico usato da Pariser e Parr (*) per il calcolo degli integrali di ripulsione ( pp|pp ) è stato generalizzato ed esteso agli atomi del primo e del secondo periodo nei loro stati di valenza puramentep ed ibridisp. Questa generalizzazione ha permesso una definizione energetica del potere legante di un atomo, in un determinate stato di valenza, che sembra adeguata a risolvere alcune contraddizioni rilevate da altri autori (3) tra la scala delle energie di promozione ed il eomportamento di certi atomi (O, N, S, P) in stati ibridi isovalenti.
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References
R. Pariser andE. G. Parr:Journ. Chem. Phys.,21, 466, 767 (1953).
R. S. Mulliken:Journ. Chem. Phys.,2, 782 (1934).
H. O. Pritchard andH. A. Skinner:Chem. Rev.,55, 745 (1955);Trans. Faraday Soc.,49, 1254 (1953).
M. J. S. Dewar andL. Paoloni:Trans. Faraday Soc. (in press).
K. Patuser:Journ. Chem. Phys.,21, 568 (1953).
H. A. Skinner:Trans. Faraday Soc.,51, 1036 (1955).
K. Ohno andT. Itoh:Journ. Chem. Phys.,23, 1468 (1955).
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Paoloni, L. Coulomb repulsion integrals (pp¦pp) and bonding power of an atom in a given valence state. Nuovo Cim 4, 410–417 (1956). https://doi.org/10.1007/BF02745457
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DOI: https://doi.org/10.1007/BF02745457